N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C15H22BNO3 — CID 71113879

IUPACN-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H22BNO3/c1-6-17-13(18)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18)
InChIKeyMAPMTUZFZRADIR-UHFFFAOYSA-N
MW275.16 g/mol
LogP1.74
Rot. Bonds3

About N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 71113879) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID71113879
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC NameN-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H22BNO3/c1-6-17-13(18)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18)
InChIKeyMAPMTUZFZRADIR-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
CID 176508254
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide
CID 177406809
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 71113879) is N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is MAPMTUZFZRADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-6-17-13(18)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18).
What are the key properties of N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 275.16 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 71113879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).